CID 444865

Equilenin

Structural Information

Molecular Formula
C18H18O2
SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
Compound name
(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

136
References

2817
Patents

266.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 161.5
[M+Na]+ 289.11990 175.0
[M+NH4]+ 284.16450 173.5
[M+K]+ 305.09384 166.4
[M-H]- 265.12340 165.2
[M+Na-2H]- 287.10535 166.7
[M]+ 266.13013 164.8
[M]- 266.13123 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe